2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

C13H17NO2 — CID 21419268

IUPAC2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C13H17NO2/c1-9(2)7-16-12(15)13(8-14)6-10-3-4-11(13)5-10/h3-4,9-11H,5-7H2,1-2H3
InChIKeyLEVBZOBEPKXJQO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds3

About 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 21419268) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID21419268
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)COC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C13H17NO2/c1-9(2)7-16-12(15)13(8-14)6-10-3-4-11(13)5-10/h3-4,9-11H,5-7H2,1-2H3
InChIKeyLEVBZOBEPKXJQO-UHFFFAOYSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 21419268) is 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)COC(=O)C1(C#N)CC2C=CC1C2.
What is the InChIKey of 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LEVBZOBEPKXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)7-16-12(15)13(8-14)6-10-3-4-11(13)5-10/h3-4,9-11H,5-7H2,1-2H3.
What are the key properties of 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 21419268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).